1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C26H34N8O2 — CID 57424618

About 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 57424618) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 57424618
• Molecular Formula: C26H34N8O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.28
• IUPAC Name: 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CCn1nc(CN2CCCC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
• InChI: InChI=1S/C26H34N8O2/c1-3-34-25-22(21(31-34)16-32-12-4-5-13-32)24(33-14-19-10-11-20(15-33)36-19)29-23(30-25)17-6-8-18(9-7-17)28-26(35)27-2/h6-9,19-20H,3-5,10-16H2,1-2H3,(H2,27,28,35)
• InChIKey: FVTTWLQASNZXBO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 57424618) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CCn1nc(CN2CCCC2)c2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21.

What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The InChIKey is FVTTWLQASNZXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-3-34-25-22(21(31-34)16-32-12-4-5-13-32)24(33-14-19-10-11-20(15-33)36-19)29-23(30-25)17-6-8-18(9-7-17)28-26(35)27-2/h6-9,19-20H,3-5,10-16H2,1-2H3,(H2,27,28,35).

What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 490.61 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-(pyrrolidin-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 57424618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).